3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 696482
• 分子式: C25H35F3N4O3
• 平均质量: 496.5656096
• 单一同位素质量: 496.26612566
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2c(cc(cc2F)F)F)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1c(F)cc(cc1F)F)C
• InChI: InChI=1S/C25H35F3N4O3/c1-16(2)5-8-25(23(34)32(24(35)29-25)12-11-30(3)4)17-6-9-31(10-7-17)22(33)15-19-20(27)13-18(26)14-21(19)28/h13-14,16-17H,5-12,15H2,1-4H3,(H,29,35)
• InChIKey: LGUAFXHDPIIERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[(2,4,6-trifluorophenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.945889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21844567
• LogD (pH = 7.4): 1.9654816
• Log P: 3.112248
• 摩尔折射率: 126.6065 cm^3
• 极化性: 48.15658 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.37
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7